N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide

C21H19FN4O4S — CID 41411930

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide
SMILESC[C@H](NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H19FN4O4S/c1-13(14-5-3-2-4-6-14)23-20(27)21(28)24-19-17-11-31(29,30)12-18(17)25-26(19)16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)/t13-/m0/s1
InChIKeyOUHDFWMNWOHUPZ-ZDUSSCGKSA-N
MW442.47 g/mol
LogP2.26
Rot. Bonds4

About N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide (PubChem CID 41411930) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide
PubChem CID41411930
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide
SMILESC[C@H](NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H19FN4O4S/c1-13(14-5-3-2-4-6-14)23-20(27)21(28)24-19-17-11-31(29,30)12-18(17)25-26(19)16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)/t13-/m0/s1
InChIKeyOUHDFWMNWOHUPZ-ZDUSSCGKSA-N
XLogP2.26
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
CID 44901171
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 18586421
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411874
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
CID 18586425
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586420
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 16807889
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411908

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide (CID 41411930) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide is C[C@H](NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide?
The InChIKey is OUHDFWMNWOHUPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-13(14-5-3-2-4-6-14)23-20(27)21(28)24-19-17-11-31(29,30)12-18(17)25-26(19)16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)/t13-/m0/s1.
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide has a molecular weight of 442.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide is sourced from PubChem (CID 41411930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).